CID 5742999

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2s,4s)-1-benzyl-4-[[2-(4-carbamoyl-2,6-dimethyl-phenoxy)acetyl]amino]-2-hydroxy-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C36H43N3O8
SMILES
CC1=CC(=CC(=C1OCC(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)C)C(=O)N
InChI
InChI=1S/C36H43N3O8/c1-22-15-26(34(37)42)16-23(2)33(22)45-21-32(41)38-27(17-24-9-5-3-6-10-24)19-30(40)29(18-25-11-7-4-8-12-25)39-36(43)47-31-20-46-35-28(31)13-14-44-35/h3-12,15-16,27-31,35,40H,13-14,17-21H2,1-2H3,(H2,37,42)(H,38,41)(H,39,43)/t27-,28-,29-,30-,31-,35+/m0/s1
InChIKey
AYWGHSNBZDBKLH-NMERYZKTSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S,5S)-5-[[2-(4-carbamoyl-2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

645.305 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.31228 252.9
[M+Na]+ 668.29422 247.4
[M-H]- 644.29772 263.8
[M+NH4]+ 663.33882 251.3
[M+K]+ 684.26816 249.3
[M+H-H2O]+ 628.30226 243.8
[M+HCOO]- 690.30320 263.8
[M+CH3COO]- 704.31885 274.3
[M+Na-2H]- 666.27967 243.9
[M]+ 645.30445 253.7
[M]- 645.30555 253.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.